<div>dear Paolo:</div>
<div> </div>
<div> Thank you for your reply. The tests results are attached.</div>
<div> </div>
<div> </div>
<div>Checking atom...passed<br>Checking atom-lsda...passed<br>Checking atom-pbe...discrepancy in number of scf iterations detected<br>Reference: 7, You got: 5<br>discrepancy in pressure detected<br>Reference: -14.44, You got: -14.46<br>
Checking atom-sigmapbe...discrepancy in pressure detected<br>Reference: -15.02, You got: -14.98<br>Checking berry...passed<br>Checking berry, step 2 ...passed<br>Checking dipole...passed<br>Checking electric0...passed<br>
Checking electric1...passed<br>Checking electric2...passed<br>Checking eval_infix...passed<br>Checking eval_infix, step 2 ...discrepancy in HOMO detected<br>Reference: -8.4542, You got: -8.4544<br>discrepancy in LUMO detected<br>
Reference: -0.4297, You got: -0.4298<br>Checking lattice-ibrav0-abc...passed<br>Checking lattice-ibrav0-cell_parameters+a...passed<br>Checking lattice-ibrav0-cell_parameters+celldm...passed<br>Checking lattice-ibrav0-cell_parameters...passed<br>
Checking lattice-ibrav10...passed<br>Checking lattice-ibrav10-kauto...passed<br>Checking lattice-ibrav11...passed<br>Checking lattice-ibrav11-kauto...passed<br>Checking lattice-ibrav12...passed<br>Checking lattice-ibrav12-kauto...passed<br>
Checking lattice-ibrav13...passed<br>Checking lattice-ibrav13-kauto...passed<br>Checking lattice-ibrav14...passed<br>Checking lattice-ibrav14-kauto...passed<br>Checking lattice-ibrav1...passed<br>Checking lattice-ibrav1-kauto...passed<br>
Checking lattice-ibrav2...passed<br>Checking lattice-ibrav2-kauto...passed<br>Checking lattice-ibrav3...passed<br>Checking lattice-ibrav3-kauto...passed<br>Checking lattice-ibrav4...passed<br>Checking lattice-ibrav4-kauto...passed<br>
Checking lattice-ibrav5...passed<br>Checking lattice-ibrav5-kauto...passed<br>Checking lattice-ibrav6...passed<br>Checking lattice-ibrav6-kauto...passed<br>Checking lattice-ibrav7...passed<br>Checking lattice-ibrav7-kauto...passed<br>
Checking lattice-ibrav8...passed<br>Checking lattice-ibrav8-kauto...passed<br>Checking lattice-ibrav9...passed<br>Checking lattice-ibrav9-kauto...passed<br>Checking lda+U_force...discrepancy in force detected<br>Reference: 0.5445, You got: 0.5447<br>
discrepancy in pressure detected<br>Reference: 362.42, You got: 361.99<br>Checking lda+U_gamma...discrepancy in number of scf iterations detected<br>Reference: 46, You got: 41<br>discrepancy in force detected<br>Reference: 0.4682, You got: 0.4681<br>
discrepancy in pressure detected<br>Reference: 549.51, You got: 546.89<br>Checking lda+U...passed<br>Checking lda+U-noU...passed<br>Checking lda+U-user_ns...passed<br>Checking lsda-cg...passed<br>Checking lsda...discrepancy in pressure detected<br>
Reference: -14.96, You got: -14.97<br>Checking lsda, step 2 ...passed<br>Checking lsda-mixing_localTF...passed<br>Checking lsda-mixing_ndim...passed<br>Checking lsda-mixing_TF...passed<br>Checking lsda-nelup+neldw...passed<br>
Checking lsda-tot_magnetization...passed<br>Checking md...passed<br>Checking md-pot_extrap1...passed<br>Checking md-pot_extrap2...passed<br>Checking md-wfc_extrap1...passed<br>Checking md-wfc_extrap2...passed<br>Checking metadyn...passed<br>
Checking metaGGA...passed<br>Checking metal-fermi_dirac...passed<br>Checking metal-gaussian...passed<br>Checking metal...passed<br>Checking metal, step 2 ...passed<br>Checking metal-tetrahedra...passed<br>Checking metal-tetrahedra, step 2 ...passed<br>
Checking neb1-H2+H...passed<br>Checking neb2-H2+H-symm...passed<br>Checking neb3-H2+H-asym...passed<br>Checking noncolin-cg...discrepancy in total energy detected<br>Reference: -55.699684, You got: -55.699683<br>Checking noncolin-constrain_angle...passed<br>
Checking noncolin-constrain_atomic...discrepancy in total energy detected<br>Reference: -55.690284, You got: -55.690268<br>discrepancy in number of scf iterations detected<br>Reference: 12, You got: 13<br>Checking noncolin-constrain_total...discrepancy in total energy detected<br>
Reference: -55.544783, You got: -55.544782<br>discrepancy in number of scf iterations detected<br>Reference: 32, You got: 33<br>Checking noncolin...discrepancy in pressure detected<br>Reference: 193.22, You got: 193.31<br>
Checking noncolin, step 2 ...passed<br>Checking paw-atom...passed<br>Checking paw-atom_l=2...passed<br>Checking paw-atom_lda...passed<br>Checking paw-atom_spin...discrepancy in total energy detected<br>Reference: -41.264991, You got: -41.264994<br>
discrepancy in number of scf iterations detected<br>Reference: 6, You got: 12<br>Checking paw-atom_spin_lda...discrepancy in total energy detected<br>Reference: -40.244090, You got: -40.244093<br>Checking paw-atom_tqr...passed<br>
Checking paw-bfgs...discrepancy in number of scf iterations detected<br>Reference: 7, You got: 8<br>Checking paw-vcbfgs...passed<br>Checking relax2-bfgs_ndim3...passed<br>Checking relax2...passed<br>Checking relax-damped...passed<br>
Checking relax-el...passed<br>Checking relax...passed<br>Checking scf-cg...passed<br>Checking scf-disk_io...passed<br>Checking scf-gamma...passed<br>Checking scf...passed<br>Checking scf, step 2 ...passed<br>Checking scf-k0...passed<br>
Checking scf-kauto...passed<br>Checking scf-mixing_beta...passed<br>Checking scf-mixing_localTF...passed<br>Checking scf-mixing_ndim...passed<br>Checking scf-mixing_TF...passed<br>Checking scf-ncpp...passed<br>Checking scf-wf_collect...passed<br>
Checking spinorbit...passed<br>Checking spinorbit, step 2 ...passed<br>Checking uspp1-coulomb...passed<br>Checking uspp1...passed<br>Checking uspp2...discrepancy in pressure detected<br>Reference: -30.68, You got: -30.67<br>
Checking uspp-cg...passed<br>Checking uspp...discrepancy in pressure detected<br>Reference: 0.61, You got: 0.60<br>Checking uspp, step 2 ...passed<br>Checking uspp-mixing_localTF...passed<br>Checking uspp-mixing_ndim...passed<br>
Checking uspp-mixing_TF...passed<br>Checking uspp-singlegrid...passed<br>Checking vc-relax1...passed<br>Checking vc-relax2...passed<br>Checking vc-relax3...passed<br>Checking vc-relax4...passed<br>Checking vdw...passed</div>
<div>================================</div>
<div>pwscf 4.0 compiled with ifort 9.1 cmkl9.0 mpich-1.2.7p , run on 4 nodes.</div>
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<div>Are these results OK? I am going to do some phonon concerned calculation. Are these divergence acceptable?</div>
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<div>Thanks </div>
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<div>Zhou bo</div>
<div>2009.7.27</div>